Total number of scores: 87 Number of scores not constant:85 The following scores will be removed because being constant: GGSSHBInt OEPLPMetal Ranking of score D6Continuous correlated with rankings of scores: D6ContinuousVDW D6Grid D6HawkinsVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Grid D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES D6HawkinsES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6PbsaVDW Ranking of score D6GridES correlated with rankings of scores: D6HawkinsES Ranking of score D6HawkinsVDW correlated with rankings of scores: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA Ranking of score GASP correlated with rankings of scores: GASPNoSimplex Ranking of score GASPASP correlated with rankings of scores: GASPS Ranking of score GASPDEClash correlated with rankings of scores: GCSDeClash Ranking of score GASPDeInt correlated with rankings of scores: GCSDeInt Ranking of score GChemscore correlated with rankings of scores: GCSNoSimplex Ranking of score GCSSHB correlated with rankings of scores: GPLPSHB Ranking of score GCSSMetal correlated with rankings of scores: GPLPSMetal Ranking of score GCSSLipo correlated with rankings of scores: OECSLipo Ranking of score GGoldscore correlated with rankings of scores: GGSNoSimplex Ranking of score GPlp correlated with rankings of scores: GPLPNoSimplex Ranking of score OEChemgauss3 correlated with rankings of scores: OEChemgauss4 Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric Ranking of score OECCG3Clash correlated with rankings of scores: OECCG4Clash Ranking of score OECCG3ProDesolv correlated with rankings of scores: OECCG4ProDesolv Ranking of score OECCG3LigDesolv correlated with rankings of scores: OECCG4LigDesolv Ranking of score OECCG3LigDesolvHB correlated with rankings of scores: OECCG4LigDesolvHB Number of rankings removed due to correlation :24 Number of rankings not correlated :61 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPSMetal GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSMetal OECSHB OECCG3ACC OECCG3Don OECCG3Metal OEChemgauss4 OECCG4Steric OECCG4Clash OECCG4ProDesolv OECCG4LigDesolv OECCG4LigDesolvHB OECCG4HB OEPLP OEPLPNonPolar OEPLPHB OEPLPSulphur OEShapegauss --Start of GA evolution-- GA will evolv for 1000 generations Evaluated 100 individuals -- Generation 10 -- Min 11.979310344827587 Max 32.51527093596059 Avg 22.05904433497537 Std 3.7072717876427594 -- Generation 20 -- Min 21.391625615763544 Max 39.360591133004924 Avg 33.46505911330048 Std 3.344533975269807 -- Generation 30 -- Min 23.958620689655174 Max 44.494581280788175 Avg 39.09533497536949 Std 3.363743173219561 -- Generation 40 -- Min 29.948275862068964 Max 45.350246305418715 Avg 42.92871428571431 Std 2.738275142293969 -- Generation 50 -- Min 32.51527093596059 Max 48.77290640394088 Avg 45.683955665024634 Std 2.5293406023927334 -- Generation 60 -- Min 29.09261083743842 Max 48.77290640394088 Avg 46.043334975369454 Std 3.8375312391656213 -- Generation 70 -- Min 32.51527093596059 Max 48.77290640394088 Avg 47.48085221674878 Std 2.905471038935222 -- Generation 80 -- Min 30.803940886699504 Max 49.628571428571426 Avg 47.592088669950726 Std 3.894507448790085 -- Generation 90 -- Min 28.23694581280788 Max 50.484236453201966 Avg 47.7289950738916 Std 4.5027496939191805 -- Generation 100 -- Min 17.113300492610836 Max 50.484236453201966 Avg 47.91724137931036 Std 5.5202000727080955 -- Generation 110 -- Min 30.803940886699504 Max 50.484236453201966 Avg 48.464866995073926 Std 4.60395494441822 -- Generation 120 -- Min 24.814285714285713 Max 50.484236453201966 Avg 49.12372906403944 Std 4.1569735722366445 -- Generation 130 -- Min 26.525615763546796 Max 50.484236453201966 Avg 47.61775862068966 Std 5.300117911369358 -- Generation 140 -- Min 35.93793103448275 Max 50.484236453201966 Avg 48.76434975369462 Std 3.543517456324895 -- Generation 150 -- Min 23.958620689655174 Max 50.484236453201966 Avg 48.22528078817736 Std 4.919173500820677 -- Generation 160 -- Min 35.08226600985222 Max 50.484236453201966 Avg 47.84023152709361 Std 4.641294626754854 -- Generation 170 -- Min 31.659605911330047 Max 50.484236453201966 Avg 49.27774876847293 Std 3.399252488335297 -- Generation 180 -- Min 29.948275862068964 Max 50.484236453201966 Avg 48.4306403940887 Std 4.5712057036503495 -- Generation 190 -- Min 24.814285714285713 Max 50.484236453201966 Avg 46.77920689655172 Std 6.263391998650715 -- Generation 200 -- Min 22.247290640394088 Max 50.484236453201966 Avg 48.26806403940889 Std 5.4212912901681936 -- Generation 210 -- Min 22.247290640394088 Max 50.484236453201966 Avg 48.36218719211824 Std 4.602300745001409 -- Generation 220 -- Min 18.82463054187192 Max 50.484236453201966 Avg 48.06270443349756 Std 5.263633674913364 -- Generation 230 -- Min 27.38128078817734 Max 50.484236453201966 Avg 48.071261083743856 Std 4.81972646510404 -- Generation 240 -- Min 23.10295566502463 Max 50.484236453201966 Avg 49.149399014778325 Std 4.041276108785723 -- Generation 250 -- Min 33.37093596059113 Max 50.484236453201966 Avg 49.02104926108375 Std 3.314628074939901 -- Generation 260 -- Min 23.958620689655174 Max 50.484236453201966 Avg 48.56754679802956 Std 4.951218253039139 -- Generation 270 -- Min 31.659605911330047 Max 50.484236453201966 Avg 49.157955665024645 Std 3.310384302466893 -- Generation 280 -- Min 29.09261083743842 Max 50.484236453201966 Avg 48.687339901477856 Std 4.152400515310454 -- Generation 290 -- Min 25.669950738916253 Max 50.484236453201966 Avg 48.24239408866998 Std 5.132250000657806 -- Generation 300 -- Min 26.525615763546796 Max 50.484236453201966 Avg 47.74610837438425 Std 5.404931924788548 -- Generation 310 -- Min 34.22660098522167 Max 50.484236453201966 Avg 49.30341871921184 Std 3.0319533591674417 -- Generation 320 -- Min 23.958620689655174 Max 50.484236453201966 Avg 47.515078817734 Std 5.840445033488814 -- Generation 330 -- Min 33.37093596059113 Max 50.484236453201966 Avg 49.003935960591164 Std 3.5628046267561397 -- Generation 340 -- Min 31.659605911330047 Max 50.484236453201966 Avg 47.87445812807884 Std 4.660626026119785 -- Generation 350 -- Min 25.669950738916253 Max 50.484236453201966 Avg 48.62744334975372 Std 4.439664795487924 -- Generation 360 -- Min 30.803940886699504 Max 50.484236453201966 Avg 48.57610344827588 Std 4.115837713979612 -- Generation 370 -- Min 30.803940886699504 Max 50.484236453201966 Avg 48.464866995073905 Std 4.206740274597268 -- Generation 380 -- Min 25.669950738916253 Max 50.484236453201966 Avg 48.439197044334996 Std 4.534047775635043 -- Generation 390 -- Min 28.23694581280788 Max 50.484236453201966 Avg 48.336517241379326 Std 4.684318620245811 -- Generation 400 -- Min 38.504926108374384 Max 50.484236453201966 Avg 48.82424630541875 Std 3.372709823378684 -- Generation 410 -- Min 39.360591133004924 Max 50.484236453201966 Avg 49.320532019704444 Std 2.688259300428646 -- Generation 420 -- Min 24.814285714285713 Max 50.484236453201966 Avg 49.42321182266012 Std 3.900781554080066 -- Generation 430 -- Min 28.23694581280788 Max 50.484236453201966 Avg 48.70445320197045 Std 4.700210895758229 -- Generation 440 -- Min 28.23694581280788 Max 50.484236453201966 Avg 47.3525024630542 Std 5.568032637751668 -- Generation 450 -- Min 29.948275862068964 Max 50.484236453201966 Avg 48.054147783251246 Std 4.795878424369985 -- Generation 460 -- Min 38.504926108374384 Max 50.484236453201966 Avg 49.2435221674877 Std 3.023719712004844 -- Generation 470 -- Min 22.247290640394088 Max 50.484236453201966 Avg 48.48198029556654 Std 4.50216428344341 -- Generation 480 -- Min 28.23694581280788 Max 50.484236453201966 Avg 48.30229064039409 Std 4.81971886961903 -- Generation 490 -- Min 28.23694581280788 Max 50.484236453201966 Avg 48.490536945812835 Std 4.212888277199738 -- Generation 500 -- Min 22.247290640394088 Max 50.484236453201966 Avg 48.293733990147814 Std 4.982469181661003 -- Generation 510 -- Min 27.38128078817734 Max 50.484236453201966 Avg 48.336517241379326 Std 4.520463019334059 -- Generation 520 -- Min 18.82463054187192 Max 50.484236453201966 Avg 47.25837931034484 Std 5.904528886993571 -- Generation 530 -- Min 29.09261083743842 Max 50.484236453201966 Avg 49.33764532019707 Std 3.162999067524704 -- Generation 540 -- Min 31.659605911330047 Max 50.484236453201966 Avg 48.327960591133014 Std 4.7294054187741175 -- Generation 550 -- Min 23.10295566502463 Max 50.484236453201966 Avg 48.91836945812812 Std 4.295498081150405 -- Generation 560 -- Min 21.391625615763544 Max 50.484236453201966 Avg 48.11404433497539 Std 5.557022282332091 -- Generation 570 -- Min 30.803940886699504 Max 50.484236453201966 Avg 48.370743842364554 Std 4.3955787986120125 -- Generation 580 -- Min 38.504926108374384 Max 50.484236453201966 Avg 49.354758620689694 Std 3.015245052830928 -- Generation 590 -- Min 29.948275862068964 Max 50.484236453201966 Avg 47.88301477832514 Std 4.7331812929240415 -- Generation 600 -- Min 18.82463054187192 Max 50.484236453201966 Avg 47.42095566502465 Std 5.650214743199895 -- Generation 610 -- Min 22.247290640394088 Max 50.484236453201966 Avg 48.12260098522171 Std 5.876269822556518 -- Generation 620 -- Min 19.680295566502462 Max 50.484236453201966 Avg 47.806004926108415 Std 5.592221009434374 -- Generation 630 -- Min 23.10295566502463 Max 50.484236453201966 Avg 48.815689655172434 Std 4.563791903823691 -- Generation 640 -- Min 13.69064039408867 Max 50.484236453201966 Avg 47.86590147783255 Std 5.6432649069368965 -- Generation 650 -- Min 13.69064039408867 Max 50.484236453201966 Avg 48.25950738916257 Std 5.630509929702408 -- Generation 660 -- Min 29.09261083743842 Max 50.484236453201966 Avg 47.8316748768473 Std 5.420487664177913 -- Generation 670 -- Min 29.09261083743842 Max 50.484236453201966 Avg 49.31197536945815 Std 3.7113675184188097 -- Generation 680 -- Min 15.401970443349752 Max 50.484236453201966 Avg 48.387857142857165 Std 5.599704922916369 -- Generation 690 -- Min 26.525615763546796 Max 50.484236453201966 Avg 47.59208866995075 Std 5.862123552264523 -- Generation 700 -- Min 22.247290640394088 Max 50.484236453201966 Avg 48.319403940886716 Std 5.143187439091549 -- Generation 710 -- Min 30.803940886699504 Max 50.484236453201966 Avg 47.34394581280789 Std 5.390085222975124 -- Generation 720 -- Min 29.09261083743842 Max 50.484236453201966 Avg 48.481980295566515 Std 4.428378581848829 -- Generation 730 -- Min 23.10295566502463 Max 50.484236453201966 Avg 48.41352709359606 Std 4.647734232889552 -- Generation 740 -- Min 14.54630541871921 Max 50.484236453201966 Avg 48.79001970443352 Std 5.018575670195243 -- Generation 750 -- Min 22.247290640394088 Max 50.484236453201966 Avg 47.746108374384264 Std 6.061346466997466 -- Generation 760 -- Min 15.401970443349752 Max 50.484236453201966 Avg 47.651985221674884 Std 6.220743577824293 -- Generation 770 -- Min 31.659605911330047 Max 50.484236453201966 Avg 48.824246305418754 Std 3.907720149600495 -- Generation 780 -- Min 28.23694581280788 Max 50.484236453201966 Avg 48.5932167487685 Std 4.534693653689984 -- Generation 790 -- Min 31.659605911330047 Max 50.484236453201966 Avg 49.07238916256159 Std 3.838828392022646 -- Generation 800 -- Min 21.391625615763544 Max 50.484236453201966 Avg 47.36105911330053 Std 5.115953847754157 -- Generation 810 -- Min 31.659605911330047 Max 50.484236453201966 Avg 48.59321674876849 Std 3.7654997491778697 -- Generation 820 -- Min 30.803940886699504 Max 50.484236453201966 Avg 49.02104926108378 Std 3.7713284289648827 -- Generation 830 -- Min 34.22660098522167 Max 50.484236453201966 Avg 48.86702955665029 Std 3.6581956501607706 -- Generation 840 -- Min 31.659605911330047 Max 50.484236453201966 Avg 49.16651231527098 Std 3.5392274883019796 -- Generation 850 -- Min 32.51527093596059 Max 50.484236453201966 Avg 48.94403940886703 Std 3.5589905274810185 -- Generation 860 -- Min 24.814285714285713 Max 50.484236453201966 Avg 48.89269950738918 Std 4.135651339761683 -- Generation 870 -- Min 26.525615763546796 Max 50.484236453201966 Avg 47.51507881773399 Std 5.447374837927561 -- Generation 880 -- Min 29.09261083743842 Max 50.484236453201966 Avg 48.884142857142876 Std 4.156198533406712 -- Generation 890 -- Min 35.08226600985222 Max 50.484236453201966 Avg 48.65311330049264 Std 3.9416727371138824 -- Generation 900 -- Min 17.113300492610836 Max 50.484236453201966 Avg 47.61775862068967 Std 5.436503944923509 -- Generation 910 -- Min 27.38128078817734 Max 50.484236453201966 Avg 48.17394088669951 Std 4.911696122795699 -- Generation 920 -- Min 28.23694581280788 Max 50.484236453201966 Avg 48.4648669950739 Std 4.3336202460293265 -- Generation 930 -- Min 19.680295566502462 Max 50.484236453201966 Avg 48.57610344827588 Std 5.635520544509361 -- Generation 940 -- Min 31.659605911330047 Max 50.484236453201966 Avg 48.10548768472907 Std 4.637325525756762 -- Generation 950 -- Min 28.23694581280788 Max 50.484236453201966 Avg 48.51620689655175 Std 4.456856770260433 -- Generation 960 -- Min 15.401970443349752 Max 50.484236453201966 Avg 48.13971428571429 Std 5.930221624812915 -- Generation 970 -- Min 35.93793103448275 Max 50.484236453201966 Avg 48.6017733990148 Std 3.849541754516453 -- Generation 980 -- Min 16.257635467980293 Max 50.484236453201966 Avg 47.23270935960591 Std 6.515427042114546 -- Generation 990 -- Min 27.38128078817734 Max 50.484236453201966 Avg 48.30229064039412 Std 4.833371417173181 -- Generation 1000 -- Min 23.10295566502463 Max 51.339901477832505 Avg 48.22528078817735 Std 4.754172208517186 -- End of (successful) evolution -- Fitness of the best solution is: 51.3399 Score components in the best solution: #####Begin##### Dock35 D6Contact D6HawkinsES D6PbsaSA D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSDG OECSLipo OECCG3ACC OEChemgauss4 OECCG4Steric OECCG4ProDesolv OECCG4HB OEPLP OEPLPNonPolar OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 51.34 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 51.34 EF of the best solution in a fraction of screening data of 0.05: 13.60 EF of the best solution in a fraction of screening data of 0.1: 7.33 BEDROC of the best solution for alpha equals to 160.9: 0.79 BEDROC of the best solution for alpha equals to 32.2: 0.69 BEDROC of the best solution for alpha equals to 16.1: 0.70 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 50.32 Std EF for fraction of size 0.01 in bootstrap: 3.23 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 50.32 Std EF for fraction of size 0.01 in bootstrap: 3.23 Mean EF for fraction of size 0.05 in bootstrap: 13.71 Std EF for fraction of size 0.05 in bootstrap: 0.81 Mean EF for fraction of size 0.1 in bootstrap: 7.34 Std EF for fraction of size 0.1 in bootstrap: 0.40 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.79 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.69 Std BEDROC for alpha 32.2 in bootstrap: 0.04 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.70 Std BEDROC for alpha 16.1 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for fraction of screened data 0.01 is OEPLPNonPolar. EF is: 44.49 Mean EF for fraction of size 0.01 in bootstrap of best function: 44.84 Std EF for fraction of size 0.01 in bootstrap of best function: 3.29 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional information for the best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for fraction of screened data 0.01 is OEPLPNonPolar. EF: 44.49 Mean EF for fraction of size 0.01 in bootstrap of best function: 44.84 Std EF for fraction of size 0.01 in bootstrap of best function: 3.29 Best individual scoring functions for fraction of screened data 0.05 is OECSLipo. EF: 14.11 Mean EF for fraction of size 0.05 in bootstrap of best function: 14.09 Std EF for fraction of size 0.05 in bootstrap of best function: 0.84 Best individual scoring functions for fraction of screened data 0.1 is OEChemgauss4. EF: 7.41 Mean EF for fraction of size 0.1 in bootstrap of best function: 7.41 Std EF for fraction of size 0.1 in bootstrap of best function: 0.41 Best individual scoring functions for Alpha=160.9 is OEPLPNonPolar. BEDROC is: 0.77 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.77 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=32.2 is OEChemgauss4. BEDROC is: 0.70 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.70 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is OEChemgauss4. BEDROC is: 0.71 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.71 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 3.42 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 3.42 EF of all functions combination at a fraction of screening data of 0.05: 4.65 EF of all functions combination at a fraction of screening data of 0.1: 4.14 BEDROC of all functions combination for alpha equals to 160.9: 0.05 BEDROC of all functions combination for alpha equals to 32.2: 0.17 BEDROC of all functions combination for alpha equals to 16.1: 0.27 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 59.90 Maximum EF at a fraction of screening data of 0.05: 19.79 Maximum EF at a fraction of screening data of 0.1: 9.91 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 145.57